[(1S,3S,4S,6S,8R)-6,8-dimethyl-9-oxo-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate

C14H20O5 — CID 25093121

IUPAC[(1S,3S,4S,6S,8R)-6,8-dimethyl-9-oxo-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1C[C@]2(C)O[C@@]3(C)[C@H](O[C@@H]13)C2=O
InChIInChI=1S/C14H20O5/c1-12(2,3)11(16)17-7-6-13(4)8(15)10-14(5,19-13)9(7)18-10/h7,9-10H,6H2,1-5H3/t7-,9-,10+,13-,14+/m0/s1
InChIKeyVTSYNKQLEGZUKI-UHQNPPAZSA-N
MW268.31 g/mol
LogP1.23
Rot. Bonds1

About [(1S,3S,4S,6S,8R)-6,8-dimethyl-9-oxo-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate

[(1S,3S,4S,6S,8R)-6,8-dimethyl-9-oxo-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate (PubChem CID 25093121) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(1S,3S,4S,6S,8R)-6,8-dimethyl-9-oxo-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,3S,4S,6S,8R)-6,8-dimethyl-9-oxo-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate
PubChem CID25093121
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name[(1S,3S,4S,6S,8R)-6,8-dimethyl-9-oxo-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1C[C@]2(C)O[C@@]3(C)[C@H](O[C@@H]13)C2=O
InChIInChI=1S/C14H20O5/c1-12(2,3)11(16)17-7-6-13(4)8(15)10-14(5,19-13)9(7)18-10/h7,9-10H,6H2,1-5H3/t7-,9-,10+,13-,14+/m0/s1
InChIKeyVTSYNKQLEGZUKI-UHQNPPAZSA-N
XLogP1.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,3S,4S,6S,8R)-6,8-dimethyl-9-oxo-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,6S,8R)-6,8-dimethyl-9-oxo-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,3S,4S,6S,8R)-6,8-dimethyl-9-oxo-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate (CID 25093121) is [(1S,3S,4S,6S,8R)-6,8-dimethyl-9-oxo-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,3S,4S,6S,8R)-6,8-dimethyl-9-oxo-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,3S,4S,6S,8R)-6,8-dimethyl-9-oxo-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1C[C@]2(C)O[C@@]3(C)[C@H](O[C@@H]13)C2=O.
What is the InChIKey of [(1S,3S,4S,6S,8R)-6,8-dimethyl-9-oxo-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate?
The InChIKey is VTSYNKQLEGZUKI-UHQNPPAZSA-N. The full InChI is InChI=1S/C14H20O5/c1-12(2,3)11(16)17-7-6-13(4)8(15)10-14(5,19-13)9(7)18-10/h7,9-10H,6H2,1-5H3/t7-,9-,10+,13-,14+/m0/s1.
What are the key properties of [(1S,3S,4S,6S,8R)-6,8-dimethyl-9-oxo-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate?
[(1S,3S,4S,6S,8R)-6,8-dimethyl-9-oxo-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate has a molecular weight of 268.31 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,6S,8R)-6,8-dimethyl-9-oxo-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 25093121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).